Extended ensemble molecular dynamics method for constant strain rate uniaxial deformation of polymer systems
نویسندگان
چکیده
منابع مشابه
Extended ensemble molecular dynamics method for constant strain rate uniaxial deformation of polymer systems
We describe a novel molecular dynamics ~MD! method to simulate the uniaxial deformation of an amorphous polymer. This method is based on a rigorously defined statistical mechanics ensemble appropriate for describing an isothermal, displacement controlled, uniaxial stress mechanical test. The total number of particles is fixed and the normal stresses in the direction normal to the applied strain...
متن کاملUniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation.
A coarse-grained molecular dynamics simulation was used to investigate the stress-strain behavior of nanorod-filled polymer composites. The effects of the interfacial interaction, aspect ratio of fillers, filler functionalization, chemical couplings between the polymer and the filler and the filler loading on the mechanical reinforcement were explored. The results indicate that there exists an ...
متن کاملRing-polymer molecular dynamics: Rate coefficient
Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700(2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H2 HX + H where X = C(1D), S(1D), in order to ass...
متن کاملThe Nosé-Poincaré Method for Constant Temperature Molecular Dynamics
Molecular-dynamics computer simulation [1, 2] has become a standard tool in computational biophysics and chemistry. Traditional molecular dynamics samples configurations from a constant energy or microcanonical distribution. This is often inappropriate since experiments are usually performed at constant temperature (canonical ensemble). While Monte Carlo methods can be used for the canonical en...
متن کاملMolecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation
• A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1997
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.474781